3-(4-iodophenyl)-5-(4-nitrophenyl)-1H-pyrazole

C15H10IN3O2 — CID 135421478

IUPAC3-(4-iodophenyl)-5-(4-nitrophenyl)-1H-pyrazole
SMILESO=[N+]([O-])c1ccc(-c2cc(-c3ccc(I)cc3)n[nH]2)cc1
InChIInChI=1S/C15H10IN3O2/c16-12-5-1-10(2-6-12)14-9-15(18-17-14)11-3-7-13(8-4-11)19(20)21/h1-9H,(H,17,18)
InChIKeyHQAZIQKFSNOSOC-UHFFFAOYSA-N
MW391.17 g/mol
LogP4.26
Rot. Bonds3

About 3-(4-iodophenyl)-5-(4-nitrophenyl)-1H-pyrazole

3-(4-iodophenyl)-5-(4-nitrophenyl)-1H-pyrazole (PubChem CID 135421478) has the molecular formula C15H10IN3O2 and a molecular weight of 391.17 g/mol. Its IUPAC name is 3-(4-iodophenyl)-5-(4-nitrophenyl)-1H-pyrazole.

Molecular Properties

Compound Name3-(4-iodophenyl)-5-(4-nitrophenyl)-1H-pyrazole
PubChem CID135421478
Molecular FormulaC15H10IN3O2
Molecular Weight391.17 g/mol
Exact Mass390.98
IUPAC Name3-(4-iodophenyl)-5-(4-nitrophenyl)-1H-pyrazole
SMILESO=[N+]([O-])c1ccc(-c2cc(-c3ccc(I)cc3)n[nH]2)cc1
InChIInChI=1S/C15H10IN3O2/c16-12-5-1-10(2-6-12)14-9-15(18-17-14)11-3-7-13(8-4-11)19(20)21/h1-9H,(H,17,18)
InChIKeyHQAZIQKFSNOSOC-UHFFFAOYSA-N
XLogP4.26
TPSA71.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.17
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-4-[5-(4-nitrophenyl)-1H-pyrazol-3-yl]aniline
CID 3809870
3-(3-nitrophenyl)-5-(4-nitrophenyl)-1H-pyrazole
CID 2179703
5-methyl-3-(4-nitrophenyl)-1H-pyrazole;hydrochloride
CID 121230197
4,6-bis(4-nitrophenyl)-1H-pyrimidin-2-one
CID 630860
5-ethynyl-3-(4-nitrophenyl)-1H-pyrazole
CID 24976006
2-(4-iodophenyl)-5-(4-nitrophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 1113030
3-(4-nitrophenyl)-6-oxo-1H-pyridazine-5-carbonitrile
CID 82446450
3-(4-nitrophenyl)-1H-pyridazin-6-one
CID 10921934
5-(1-aminoethyl)-3-(4-nitrophenyl)-1H-pyridazin-6-one
CID 82446474
4,5-bis(4-iodophenyl)-2-(4-nitrophenyl)-1H-imidazole
CID 177443254
5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-3-(4-nitrophenyl)triazol-4-amine
CID 10872235
2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-6-nitro-1H-benzimidazole
CID 136929754

Frequently Asked Questions

What is the IUPAC name of 3-(4-iodophenyl)-5-(4-nitrophenyl)-1H-pyrazole?
The IUPAC name of 3-(4-iodophenyl)-5-(4-nitrophenyl)-1H-pyrazole (CID 135421478) is 3-(4-iodophenyl)-5-(4-nitrophenyl)-1H-pyrazole.
What is the SMILES notation for 3-(4-iodophenyl)-5-(4-nitrophenyl)-1H-pyrazole?
The canonical SMILES for 3-(4-iodophenyl)-5-(4-nitrophenyl)-1H-pyrazole is O=[N+]([O-])c1ccc(-c2cc(-c3ccc(I)cc3)n[nH]2)cc1.
What is the InChIKey of 3-(4-iodophenyl)-5-(4-nitrophenyl)-1H-pyrazole?
The InChIKey is HQAZIQKFSNOSOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10IN3O2/c16-12-5-1-10(2-6-12)14-9-15(18-17-14)11-3-7-13(8-4-11)19(20)21/h1-9H,(H,17,18).
What are the key properties of 3-(4-iodophenyl)-5-(4-nitrophenyl)-1H-pyrazole?
3-(4-iodophenyl)-5-(4-nitrophenyl)-1H-pyrazole has a molecular weight of 391.17 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-iodophenyl)-5-(4-nitrophenyl)-1H-pyrazole is sourced from PubChem (CID 135421478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).